benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C38H51N4O9P — CID 72546036

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H51N4O9P/c1-5-50-52(48,51-6-2)37(46)33(23-29-19-20-39-34(29)43)41-35(44)31(21-25(3)4)40-36(45)32(42-38(47)49-24-26-13-8-7-9-14-26)22-28-17-12-16-27-15-10-11-18-30(27)28/h7-18,25,29,31-33,37,46H,5-6,19-24H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,42,47)/t29-,31-,32-,33-,37?/m0/s1
InChIKeyRFOHSHVYRLKDPI-AZYJLDSSSA-N
MW738.82 g/mol
LogP4.80
Rot. Bonds19

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 72546036) has the molecular formula C38H51N4O9P and a molecular weight of 738.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID72546036
Molecular FormulaC38H51N4O9P
Molecular Weight738.82 g/mol
Exact Mass738.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H51N4O9P/c1-5-50-52(48,51-6-2)37(46)33(23-29-19-20-39-34(29)43)41-35(44)31(21-25(3)4)40-36(45)32(42-38(47)49-24-26-13-8-7-9-14-26)22-28-17-12-16-27-15-10-11-18-30(27)28/h7-18,25,29,31-33,37,46H,5-6,19-24H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,42,47)/t29-,31-,32-,33-,37?/m0/s1
InChIKeyRFOHSHVYRLKDPI-AZYJLDSSSA-N
XLogP4.80
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.82
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 72714725
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 146421438
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 167481045
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
CID 134211437
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]-1-pentanoyloxypropane-1-sulfonic acid
CID 134211435
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 72546036) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCOP(=O)(OCC)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is RFOHSHVYRLKDPI-AZYJLDSSSA-N. The full InChI is InChI=1S/C38H51N4O9P/c1-5-50-52(48,51-6-2)37(46)33(23-29-19-20-39-34(29)43)41-35(44)31(21-25(3)4)40-36(45)32(42-38(47)49-24-26-13-8-7-9-14-26)22-28-17-12-16-27-15-10-11-18-30(27)28/h7-18,25,29,31-33,37,46H,5-6,19-24H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,42,47)/t29-,31-,32-,33-,37?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 738.82 g/mol, XLogP of 4.80, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 72546036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).